[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate

C18H15ClN2O5S — CID 2502868

IUPAC[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate
SMILESC[C@H](OC(=O)c1cc(S(C)(=O)=O)ccc1Cl)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C18H15ClN2O5S/c1-11(17(22)21-16-6-4-3-5-12(16)10-20)26-18(23)14-9-13(27(2,24)25)7-8-15(14)19/h3-9,11H,1-2H3,(H,21,22)/t11-/m0/s1
InChIKeyVMEQXSSBYLMFQF-NSHDSACASA-N
MW406.85 g/mol
LogP2.80
Rot. Bonds5

About [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate

[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate (PubChem CID 2502868) has the molecular formula C18H15ClN2O5S and a molecular weight of 406.85 g/mol. Its IUPAC name is [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate.

Molecular Properties

Compound Name[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate
PubChem CID2502868
Molecular FormulaC18H15ClN2O5S
Molecular Weight406.85 g/mol
Exact Mass406.04
IUPAC Name[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate
SMILESC[C@H](OC(=O)c1cc(S(C)(=O)=O)ccc1Cl)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C18H15ClN2O5S/c1-11(17(22)21-16-6-4-3-5-12(16)10-20)26-18(23)14-9-13(27(2,24)25)7-8-15(14)19/h3-9,11H,1-2H3,(H,21,22)/t11-/m0/s1
InChIKeyVMEQXSSBYLMFQF-NSHDSACASA-N
XLogP2.80
TPSA113.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.85
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate with MolForge

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Related Compounds

[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate
CID 8753085
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 7864771
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 8764233
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 9407589
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-methylbenzoate
CID 2604649
[(2R)-1-(2-methylanilino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2523838
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-amino-5-chloro-2-methoxybenzoate
CID 8764580
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-methoxybenzoate
CID 2649798
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 9009589
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2635372
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 42972946
[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 42985996

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate?
The IUPAC name of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate (CID 2502868) is [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate.
What is the SMILES notation for [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate?
The canonical SMILES for [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate is C[C@H](OC(=O)c1cc(S(C)(=O)=O)ccc1Cl)C(=O)Nc1ccccc1C#N.
What is the InChIKey of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate?
The InChIKey is VMEQXSSBYLMFQF-NSHDSACASA-N. The full InChI is InChI=1S/C18H15ClN2O5S/c1-11(17(22)21-16-6-4-3-5-12(16)10-20)26-18(23)14-9-13(27(2,24)25)7-8-15(14)19/h3-9,11H,1-2H3,(H,21,22)/t11-/m0/s1.
What are the key properties of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate?
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate has a molecular weight of 406.85 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate is sourced from PubChem (CID 2502868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).